CID 5270982

Schembl7535129

Structural Information

Molecular Formula
C20H19N3O2S
SMILES
CN(CC=C)CC1=CC=C(C=C1)C2=CSC(=N2)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H19N3O2S/c1-3-11-22(2)13-15-7-9-16(10-8-15)19-14-26-20(21-19)17-5-4-6-18(12-17)23(24)25/h3-10,12,14H,1,11,13H2,2H3
InChIKey
QCTLYDUOQFWFND-UHFFFAOYSA-N
Compound name
N-methyl-N-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]prop-2-en-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

365.1198 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.12708 187.3
[M+Na]+ 388.10902 192.8
[M-H]- 364.11252 197.2
[M+NH4]+ 383.15362 199.7
[M+K]+ 404.08296 183.1
[M+H-H2O]+ 348.11706 181.9
[M+HCOO]- 410.11800 207.8
[M+CH3COO]- 424.13365 214.1
[M+Na-2H]- 386.09447 188.7
[M]+ 365.11925 188.4
[M]- 365.12035 188.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.